(2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium

C20H28N3O9+ — CID 19969203

IUPAC(2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium
SMILESCC(=O)OC(CC(=O)O)C[N+](C)(C)C(=O)NCCC(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N3O9/c1-14(24)32-17(12-18(25)26)13-23(2,3)20(28)21-10-8-19(27)31-11-9-15-4-6-16(7-5-15)22(29)30/h4-7,17H,8-13H2,1-3H3,(H-,21,25,26,28)/p+1
InChIKeyVACZBWLHRNCCDO-UHFFFAOYSA-O
MW454.46 g/mol
LogP1.26
Rot. Bonds12

About (2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium

(2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium (PubChem CID 19969203) has the molecular formula C20H28N3O9+ and a molecular weight of 454.46 g/mol. Its IUPAC name is (2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium.

Molecular Properties

Compound Name(2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium
PubChem CID19969203
Molecular FormulaC20H28N3O9+
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC Name(2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium
SMILESCC(=O)OC(CC(=O)O)C[N+](C)(C)C(=O)NCCC(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N3O9/c1-14(24)32-17(12-18(25)26)13-23(2,3)20(28)21-10-8-19(27)31-11-9-15-4-6-16(7-5-15)22(29)30/h4-7,17H,8-13H2,1-3H3,(H-,21,25,26,28)/p+1
InChIKeyVACZBWLHRNCCDO-UHFFFAOYSA-O
XLogP1.26
TPSA162.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate
CID 19969192
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
2-acetyloxy-4-(4-nitrophenyl)butanoic acid
CID 21286801
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177
3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 62965783
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium?
The IUPAC name of (2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium (CID 19969203) is (2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium.
What is the SMILES notation for (2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium?
The canonical SMILES for (2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium is CC(=O)OC(CC(=O)O)C[N+](C)(C)C(=O)NCCC(=O)OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium?
The InChIKey is VACZBWLHRNCCDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O9/c1-14(24)32-17(12-18(25)26)13-23(2,3)20(28)21-10-8-19(27)31-11-9-15-4-6-16(7-5-15)22(29)30/h4-7,17H,8-13H2,1-3H3,(H-,21,25,26,28)/p+1.
What are the key properties of (2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium?
(2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium has a molecular weight of 454.46 g/mol, XLogP of 1.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium is sourced from PubChem (CID 19969203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).